tert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate

C28H37N3O5 — CID 168861394

IUPACtert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(O[C@H]2C[C@@H](c3ccccc3)CN(C(=O)N3CCOCC3)C2)c1
InChIInChI=1S/C28H37N3O5/c1-28(2,3)36-26(32)29-18-21-8-7-11-24(16-21)35-25-17-23(22-9-5-4-6-10-22)19-31(20-25)27(33)30-12-14-34-15-13-30/h4-11,16,23,25H,12-15,17-20H2,1-3H3,(H,29,32)/t23-,25+/m1/s1
InChIKeyJXFZPVLMUMVFMU-NOZRDPDXSA-N
MW495.62 g/mol
LogP4.40
Rot. Bonds5

About tert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate

tert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate (PubChem CID 168861394) has the molecular formula C28H37N3O5 and a molecular weight of 495.62 g/mol. Its IUPAC name is tert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate
PubChem CID168861394
Molecular FormulaC28H37N3O5
Molecular Weight495.62 g/mol
Exact Mass495.27
IUPAC Nametert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(O[C@H]2C[C@@H](c3ccccc3)CN(C(=O)N3CCOCC3)C2)c1
InChIInChI=1S/C28H37N3O5/c1-28(2,3)36-26(32)29-18-21-8-7-11-24(16-21)35-25-17-23(22-9-5-4-6-10-22)19-31(20-25)27(33)30-12-14-34-15-13-30/h4-11,16,23,25H,12-15,17-20H2,1-3H3,(H,29,32)/t23-,25+/m1/s1
InChIKeyJXFZPVLMUMVFMU-NOZRDPDXSA-N
XLogP4.40
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate (CID 168861394) is tert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(O[C@H]2C[C@@H](c3ccccc3)CN(C(=O)N3CCOCC3)C2)c1.
What is the InChIKey of tert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate?
The InChIKey is JXFZPVLMUMVFMU-NOZRDPDXSA-N. The full InChI is InChI=1S/C28H37N3O5/c1-28(2,3)36-26(32)29-18-21-8-7-11-24(16-21)35-25-17-23(22-9-5-4-6-10-22)19-31(20-25)27(33)30-12-14-34-15-13-30/h4-11,16,23,25H,12-15,17-20H2,1-3H3,(H,29,32)/t23-,25+/m1/s1.
What are the key properties of tert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate?
tert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate has a molecular weight of 495.62 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-[(3S,5S)-1-(morpholine-4-carbonyl)-5-phenylpiperidin-3-yl]oxyphenyl]methyl]carbamate is sourced from PubChem (CID 168861394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).